
 CID 45269039

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9347    0.1455   -0.8573 C   0  0  0  0  0
    2.4087    0.1924   -0.5867 C   0  0  0  0  0
    3.1388   -0.9962   -0.4689 C   0  0  0  0  0
    4.5243   -0.9867   -0.2382 C   0  0  0  0  0
    5.2071    0.2365   -0.1557 C   0  0  0  0  0
    4.4654    1.4260   -0.2730 C   0  0  0  0  0
    3.0845    1.4071   -0.4853 C   0  0  0  0  0
    6.5986    0.3437    0.0422 N   0  0  0  0  0
    7.4672   -0.4998    0.7137 C   0  0  0  0  0
    7.2045   -1.7434    1.1769 C   0  0  0  0  0
    5.9452   -2.5673    0.9842 C   0  0  0  0  0
    5.1871   -2.2283   -0.2286 N   0  0  0  0  0
    5.0228   -2.6667    2.1977 C   0  0  0  0  0
    4.9384   -1.6228    3.1404 C   0  0  0  0  0
    4.1082   -1.7155    4.2636 C   0  0  0  0  0
    3.3174   -2.8436    4.4644 C   0  0  0  0  0
    3.3370   -3.8736    3.5290 C   0  0  0  0  0
    4.1769   -3.7738    2.4069 C   0  0  0  0  0
    4.1057   -4.8609    1.4458 N   0  0  0  0  0
    3.0186   -5.0348    0.8763 O   0  0  0  0  0
    5.1065   -5.5801    1.3206 O   0  0  0  0  0
    8.2538   -2.4764    1.9719 C   0  0  0  0  0
    8.0678   -3.6414    2.3260 O   0  0  0  0  0
    9.5662   -1.8068    2.3098 C   0  0  0  0  0
    9.4969   -0.2813    2.2801 C   0  0  0  0  0
    8.8290    0.1430    0.9642 C   0  0  0  0  0
    8.7213    0.2608    3.4974 C   0  0  0  0  0
   10.9242    0.2925    2.3355 C   0  0  0  0  0
    0.4882    1.1448   -0.8172 H   0  0  0  0  0
    0.4299   -0.4739   -0.1094 H   0  0  0  0  0
    0.7491   -0.2680   -1.8538 H   0  0  0  0  0
    2.6303   -1.9543   -0.5676 H   0  0  0  0  0
    4.9609    2.3909   -0.2020 H   0  0  0  0  0
    2.5473    2.3479   -0.5791 H   0  0  0  0  0
    6.9430    1.2879   -0.1072 H   0  0  0  0  0
    6.3111   -3.5753    0.7639 H   0  0  0  0  0
    5.8384   -2.2103   -1.0146 H   0  0  0  0  0
    5.5081   -0.7066    3.0039 H   0  0  0  0  0
    4.0748   -0.8959    4.9779 H   0  0  0  0  0
    2.6741   -2.9101    5.3384 H   0  0  0  0  0
    2.6995   -4.7436    3.6700 H   0  0  0  0  0
    9.8729   -2.1474    3.3066 H   0  0  0  0  0
   10.3051   -2.1788    1.5892 H   0  0  0  0  0
    9.4737   -0.1063    0.1098 H   0  0  0  0  0
    8.7376    1.2378    0.9651 H   0  0  0  0  0
    7.7073   -0.1413    3.5608 H   0  0  0  0  0
    8.6392    1.3530    3.4547 H   0  0  0  0  0
    9.2293    0.0034    4.4337 H   0  0  0  0  0
   11.5286   -0.0586    1.4917 H   0  0  0  0  0
   11.4346   -0.0088    3.2575 H   0  0  0  0  0
   10.9113    1.3877    2.3026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 22  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CID 45269039

>  <PubChem CID>
45269039

>  <Formula>
C22H23N3O3

>  <Molecular Weight>
377.444000

>  <IUPAC Name>
3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=CC=CC=C4[N+](=O)[O-])C(=O)CC(C3)(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=CC=CC=C4[N+](=O)[O-])C(=O)CC(C3)(C)C

>  <InChI Std. ID>
InChI=1S/C22H23N3O3/c1-13-8-9-15-16(10-13)24-21(14-6-4-5-7-18(14)25(27)28)20-17(23-15)11-22(2,3)12-19(20)26/h4-10,21,23-24H,11-12H2,1-3H3

>  <InChI Key>
HTYYFYGPAMUOGE-UHFFFAOYSA-N

